diff --git a/src/eds/EDS.cpp b/src/eds/EDS.cpp index d17321cd34666aaac76704852925b98eadea0bea..5e38af4cf7ee6b2c254a8a342624b5d5168921f8 100644 --- a/src/eds/EDS.cpp +++ b/src/eds/EDS.cpp @@ -105,35 +105,50 @@ dist: DISTANCE ATOMS=1,2 dist2: COMBINE ARG=dist POWERS=2 PERIODIC=NO #add the option to write to a restart file -eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 OUT_RESTART=restart.dat +eds: EDS ARG=dist,dist2 CENTER=2.0,1.0 PERIOD=50000 TEMP=1.0 OUT_RESTART=checkpoint.eds \endplumedfile +The first few lines of the restart file that is output if we run a calculation with one CV will look something like this: + +\auxfile{restart.eds} +#! FIELDS time d1_center d1_set d1_target d1_coupling d1_maxrange d1_maxgrad d1_accum d1_mean d1_std +#! SET adaptive 1 +#! SET update_period 1 +#! SET seed 0 +#! SET kbt 2.4943 + 0.0000 1.0000 0.0000 0.0000 0.0000 7.4830 0.1497 0.0000 0.0000 0.0000 + 1.0000 1.0000 0.0000 0.0000 0.0000 7.4830 0.1497 0.0000 0.0000 0.0000 + 2.0000 1.0000 -7.4830 0.0000 0.0000 7.4830 0.1497 0.0224 0.0000 0.0000 + 3.0000 1.0000 -7.4830 0.0000 -7.4830 7.4830 0.1497 0.0224 0.0000 0.0000 + 4.0000 1.0000 -7.4830 0.0000 -7.4830 7.4830 0.1497 0.0224 0.0000 0.0000 +\endauxfile + Read in a previous restart file. Adding RESTART flag makes output append \plumedfile d1: DISTANCE ATOMS=1,2 -eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat RESTART=YES +eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.eds RESTART=YES \endplumedfile Read in a previous restart file and freeze the bias at the final level from the previous simulation \plumedfile d1: DISTANCE ATOMS=1,2 -eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE +eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.eds FREEZE \endplumedfile Read in a previous restart file and freeze the bias at the mean from the previous simulation \plumedfile d1: DISTANCE ATOMS=1,2 -eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN +eds: EDS ARG=d1 CENTER=2.0 TEMP=1.0 IN_RESTART=restart.eds FREEZE MEAN \endplumedfile Read in a previous restart file and continue the bias, but use the mean from the previous run as the starting point \plumedfile d1: DISTANCE ATOMS=1,2 -eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.dat FREEZE MEAN +eds: EDS ARG=d1 CENTER=2.0 PERIOD=50000 TEMP=1.0 IN_RESTART=restart.eds FREEZE MEAN \endplumedfile